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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calculated Ionization Energy for for H2+ (Hydrogen cation)

2009091E

B2PLYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -0.6032657     -1.1682862     0.5650205     0.0000000 1.1682862
cm-1   1657.9     2235.5     -577.6      
eV -16.416 0.206 -16.210 -31.791 0.277 -31.514 15.375 -0.072 15.303 0.000 31.791
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).